3-{1-[1-(4-chlorophenyl)cyclobutanecarbonyl]piperidin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 497551
• 分子式: C23H31ClN2O2
• 平均质量: 402.95744
• 单一同位素质量: 402.20740592
• SMILES: C(=O)(N1CC(CCC(=O)N2CCCC2)CCC1)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: Clc1ccc(cc1)C1(CCC1)C(=O)N1CCCC(C1)CCC(=O)N1CCCC1
• InChI: InChI=1S/C23H31ClN2O2/c24-20-9-7-19(8-10-20)23(12-4-13-23)22(28)26-16-3-5-18(17-26)6-11-21(27)25-14-1-2-15-25/h7-10,18H,1-6,11-17H2
• InChIKey: UOQBBJUMSPWQDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-(4-chlorophenyl)cyclobutanecarbonyl]piperidin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[1-(4-chlorophenyl)cyclobutanecarbonyl]piperidin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 1-{[1-(4-chlorophenyl)cyclobutyl]carbonyl}-3-[3-oxo-3-(1-pyrrolidinyl)propyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7657325
• LogD (pH = 7.4): 3.7657332
• Log P: 3.7657332
• 摩尔折射率: 112.2979 cm^3
• 极化性: 43.727043 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.58
• LOG S: -4.58
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5